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Related Concept Videos

Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Ionic Association01:28

Ionic Association

The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.
Aqueous Solutions and Heats of Hydration02:42

Aqueous Solutions and Heats of Hydration

Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
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The Colloidal State01:29

The Colloidal State

The formation of a colloidal system is exemplified by an aqueous solution containing Cl− ions is introduced to another containing Ag+ ions, resulting in the precipitation of solid AgCl as extremely tiny crystals. Instead of settling out as a filterable precipitate, these crystals remain suspended in the liquid, showcasing a colloidal system.A colloidal system involves colloidal particles within the approximate range of 1 to 1000 nm in at least one dimension, dispersed in a medium called the...
Ionic Strength: Effects on Chemical Equilibria01:19

Ionic Strength: Effects on Chemical Equilibria

The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary cation—the calcium...

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Dicationic versus monocationic ionic liquids: distinctive ionic dynamics and dynamical heterogeneity.

Tateki Ishida1, Hideaki Shirota

  • 1Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan. ishida@ims.ac.jp

The Journal of Physical Chemistry. B
|January 1, 2013
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal distinct dynamical properties between dicationic and monocationic ionic liquids. Dicationic ionic liquids exhibit dynamical heterogeneity linked to structural variations, unlike their monocationic counterparts.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) are salts with low melting points, widely studied for their unique properties.
  • Understanding the relationship between structure and dynamics is crucial for designing novel ILs.
  • Dicationic ionic liquids (DILs) offer different properties compared to conventional monocationic ILs.

Purpose of the Study:

  • To compare the dynamical properties of a dicationic ionic liquid, [C(6)(MIm)(2)][NTf(2)](2), with its monocationic counterpart, [C(3)MIm][NTf(2)].
  • To investigate relaxation processes and collective dynamics using molecular dynamics simulations.
  • To elucidate the influence of cation structure on IL dynamics and structural heterogeneity.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to study two ionic liquids: [C(6)(MIm)(2)][NTf(2)](2) and [C(3)MIm][NTf(2)].
  • Analysis included relaxation of polarizability anisotropy, mean-squared displacement (MSD), non-Gaussian parameter, and intermediate scattering functions.
  • Kerr spectra and X-ray structure factors were calculated to probe librational dynamics and structural correlations.

Main Results:

  • Differences in Kerr spectra were attributed to distinct angular momentum and relaxation behaviors of the dicationic ([C(6)(MIm)(2)](2+)) and monocationic ([C(3)MIm](+)) species.
  • The anion ([NTf(2)](-)) exhibited a common resonance-type peak in librational dynamics, indicating coupled intermolecular and vibrational motion.
  • A low-k peak (0.20 Å(-1)) in X-ray structure factors was observed for the DIL, [C(6)(MIm)(2)][NTf(2)](2), but not for the monocationic IL, suggesting structural heterogeneity.

Conclusions:

  • The dicationic ionic liquid [C(6)(MIm)(2)][NTf(2)](2) displays dynamical heterogeneity.
  • This dynamical heterogeneity is strongly correlated with structural variations or heterogeneity within the dicationic ionic liquid.
  • Anion-cation and anion-anion correlations significantly contribute to the observed structural features in the dicationic ionic liquid.